3241170
  -OEChem-05072406393D

 34 36  0     0  0  0  0  0  0999 V2000
    5.0826   -0.9645    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.1860    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.3900    0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.9415    0.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6066   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.5884    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.7108    0.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.4361    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    0.3445    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.1068   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.7117    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -0.0282    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.2576    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.1938   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    1.1208   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.8384   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.4804   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982    0.8341   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -0.4666   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.0972   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -1.1768   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.0282    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    1.6569    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    1.8603    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.0013   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    2.1418    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.8099   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -2.4875   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    1.6231   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -2.3153    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -2.0792    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -0.6886   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.0027   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -2.1234   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241170

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
17
40
33
38
19
12
41
13
6
26
16
20
28
29
34
21
8
9
35
2
25
23
37
18
32
31
15
22
30
10
36
4
39
5
14
7
27
3
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 -0.02
11 0.48
12 0.72
13 -0.04
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.01
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.59
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.73
5 -0.42
6 -0.23
7 -0.88
8 -0.07
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 7 cation
1 7 donor
5 1 13 16 20 21 rings
5 3 5 6 8 9 rings
6 10 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
003174D200000001

> <PUBCHEM_MMFF94_ENERGY>
44.4798

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17313384470805894532
10730089 47 18273210881261191854
11128504 68 17967534588423583676
11524674 6 16128654163532103399
117890 112 12107783003832480766
11796584 16 16988841687379370758
11858739 19 16917351428661895980
12236239 1 17385441016423155253
12390115 104 18268430132106370433
12596602 18 9871750187137467598
12616971 3 15430303776887168634
12670543 26 18410575067536028791
12954195 1 18129949957558716481
13288520 33 18202562891505768285
13533116 47 15051734192545183822
13551218 46 12679192582754693540
13668630 136 17275393092744186150
13782708 43 16773506781035211535
14251764 18 10952042356303160170
14347332 77 18263356985075230634
14528608 73 17821728351284847116
14840074 17 16732707155222653223
15183329 4 18202005399759545378
15475509 8 18339933627516859957
15575132 122 17023179397176263821
17844677 252 17846500343816376793
17857418 61 13901904509739282709
19784866 240 16702030772576125892
20567600 234 11674889904410592390
20645477 70 17561366193204527472
21150785 3 17095807710832230327
21267235 1 18410574033556757707
21623969 137 16272211886032238964
21637258 2 16630519635579858463
21641784 216 17095522842488796884
21682296 61 15984839085879252380
21859007 373 12319187148725994595
22061861 79 17489869340684015164
22079108 93 12901550160676709440
2215653 11 18131349713069501148
22849339 104 18115884047054738858
2297311 6 18272653454941609665
2303208 19 18060138781998635267
23035841 295 18341892987644706027
23081809 10 17458335326146627625
23536379 177 17060339621630105737
23559900 14 18131061683962485400
25147074 1 18043526110226910336
270888 7 14563679746162333870
29717793 49 17632294583667297568
3004659 81 18408323264261014402
33382 64 17131839754814912694
3472631 163 16733278944930763630
34797466 226 18201718513113817088
4072396 5 11815902257682597336
465052 167 16917072170247071540
4990 188 18202281407511829256
542803 24 16950278499083981993
5718773 13 17416697843643745374
59755656 215 18272088271162148159
960060 61 18411426120328543006
9777508 108 9364863249449186354

> <PUBCHEM_SHAPE_MULTIPOLES>
395.53
15.98
1.49
1.24
2.27
0.12
0.07
3.44
6.66
-0.6
0.03
1.68
0.15
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.407

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$